Issue 18, 2021

Synergizing Cu dimers and N atoms in graphene towards an active catalyst for hydrogen evolution reaction

Abstract

Moving forward from single atom catalysts, here we propose Cu mers coordinated with N atoms in graphene as a potential catalyst for hydrogen evolution reaction (HER) using first-principles calculations. Our study shows that Cu mers (monomer, dimer and trimer) with no N coordination adsorb H too strongly, whereas Cu mers with complete N coordination adsorb H too weakly, indicating that neither is catalytically active for HER. However, these results imply that Cu mers with partial N coordination may exhibit a better catalytic performance. Thus, we further explored all the Cu2Nx complexes with different atomic coordination numbers and spatial distributions and find that one of the Cu2N4 atomic configurations possesses a ΔGH* of −0.09 eV, exhibiting a superior catalytic performance for HER. The possible reason might be that this configuration tunes the p-band center to an optimum level. Our study here reveals a promising catalyst for HER and presents a practical route to design catalysts by introducing metal mers and tuning their coordination with high-valence non-metal elements.

Graphical abstract: Synergizing Cu dimers and N atoms in graphene towards an active catalyst for hydrogen evolution reaction

Supplementary files

Article information

Article type
Paper
Submitted
22 Jun 2021
Accepted
09 Aug 2021
First published
09 Aug 2021
This article is Open Access
Creative Commons BY-NC license

Nanoscale Adv., 2021,3, 5332-5338

Synergizing Cu dimers and N atoms in graphene towards an active catalyst for hydrogen evolution reaction

J. Yang, Z. G. Yu and Y. Zhang, Nanoscale Adv., 2021, 3, 5332 DOI: 10.1039/D1NA00469G

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